(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid

C23H36N2O6 — CID 154915626

IUPAC(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
SMILESCc1cc2c(cc1CN(C)C1C[C@H]3CC(N(C)C)C[C@H]3C1)OCCO2.O=CO.O=CO
InChIInChI=1S/C21H32N2O2.2CH2O2/c1-14-7-20-21(25-6-5-24-20)12-17(14)13-23(4)19-10-15-8-18(22(2)3)9-16(15)11-19;2*2-1-3/h7,12,15-16,18-19H,5-6,8-11,13H2,1-4H3;2*1H,(H,2,3)/t15-,16+,18?,19?;;
InChIKeyIEVCCXCTCULQPN-VABVRSNPSA-N
MW436.55 g/mol
LogP2.72
Rot. Bonds4

About (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid

(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid (PubChem CID 154915626) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
PubChem CID154915626
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Name(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
SMILESCc1cc2c(cc1CN(C)C1C[C@H]3CC(N(C)C)C[C@H]3C1)OCCO2.O=CO.O=CO
InChIInChI=1S/C21H32N2O2.2CH2O2/c1-14-7-20-21(25-6-5-24-20)12-17(14)13-23(4)19-10-15-8-18(22(2)3)9-16(15)11-19;2*2-1-3/h7,12,15-16,18-19H,5-6,8-11,13H2,1-4H3;2*1H,(H,2,3)/t15-,16+,18?,19?;;
InChIKeyIEVCCXCTCULQPN-VABVRSNPSA-N
XLogP2.72
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid with MolForge

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Related Compounds

(3aR,6aS)-5-N-[(2,3-dimethylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
CID 135099440
3-[methyl-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]propan-1-ol
CID 115216940
N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-amine
CID 115118961
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide
CID 115166249
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
(4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine
CID 99933542
1-N-methyl-1-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]butane-1,3-diamine
CID 115199430
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
CID 112519656
[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]methanol
CID 115229229
7-[[cycloheptyl(methyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43613817
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropanamine
CID 82475603

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
The IUPAC name of (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid (CID 154915626) is (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid.
What is the SMILES notation for (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
The canonical SMILES for (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid is Cc1cc2c(cc1CN(C)C1C[C@H]3CC(N(C)C)C[C@H]3C1)OCCO2.O=CO.O=CO.
What is the InChIKey of (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
The InChIKey is IEVCCXCTCULQPN-VABVRSNPSA-N. The full InChI is InChI=1S/C21H32N2O2.2CH2O2/c1-14-7-20-21(25-6-5-24-20)12-17(14)13-23(4)19-10-15-8-18(22(2)3)9-16(15)11-19;2*2-1-3/h7,12,15-16,18-19H,5-6,8-11,13H2,1-4H3;2*1H,(H,2,3)/t15-,16+,18?,19?;;.
What are the key properties of (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid has a molecular weight of 436.55 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid is sourced from PubChem (CID 154915626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).